(1R,2R,3R,4S)-2-acetyloxy-11-diazonio-1,3,4,10-tetrahydroxy-2-methyl-9-oxo-3,4-dihydro-1H-benzo[b]fluoren-5-olate
| Internal ID | be94de68-727d-43a6-ba17-832edd5d0579 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones |
| IUPAC Name | (1R,2R,3R,4S)-2-acetyloxy-11-diazonio-1,3,4,10-tetrahydroxy-2-methyl-9-oxo-3,4-dihydro-1H-benzo[b]fluoren-5-olate |
| SMILES (Canonical) | CC(=O)OC1(C(C(C2=C(C1O)C(=C3C2=C(C4=CC=CC(=O)C4=C3O)[O-])[N+]#N)O)O)C |
| SMILES (Isomeric) | CC(=O)O[C@]1([C@@H]([C@H](C2=C([C@H]1O)C(=C3C2=C(C4=CC=CC(=O)C4=C3O)[O-])[N+]#N)O)O)C |
| InChI | InChI=1S/C20H16N2O8/c1-6(23)30-20(2)18(28)13-11(17(27)19(20)29)10-12(14(13)22-21)16(26)9-7(15(10)25)4-3-5-8(9)24/h3-5,17-19,27-29H,1-2H3,(H-,24,25,26)/t17-,18+,19+,20+/m0/s1 |
| InChI Key | XECYOSZTKNJQDI-MTQWCTHYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H16N2O8 |
| Molecular Weight | 412.30 g/mol |
| Exact Mass | 412.09066547 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of (1R,2R,3R,4S)-2-acetyloxy-11-diazonio-1,3,4,10-tetrahydroxy-2-methyl-9-oxo-3,4-dihydro-1H-benzo[b]fluoren-5-olate](https://plantaedb.com/storage/docs/compounds/2023/11/bae77a30-8675-11ee-b466-ed56f6402b54.jpg "2D Structure of (1R,2R,3R,4S)-2-acetyloxy-11-diazonio-1,3,4,10-tetrahydroxy-2-methyl-9-oxo-3,4-dihydro-1H-benzo[b]fluoren-5-olate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.03% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.35% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.15% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.36% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.19% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.75% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.47% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.87% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.40% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.18% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.58% | 91.19% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.25% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 215244 |
| LOTUS | LTS0128675 |
| wikiData | Q105326257 |